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• W1966734312 abstract "High-pressure structural behavior, electronic structure, and vibrational properties of P have been investigated by means of first principles calculations. We perform an ab initio search for the P-IV phase by analyzing the phonon dispersions of the simple cubic (sc) structure as a function of pressure. In particular, we use the dynamical instability of the sc structure above the transition into the simple hexagonal structure to extract a possible candidate structure for P-IV. Additionally, in contrast to general expectations, we show that the body-centered cubic (bcc) P-V phase cannot be the end member of the high-pressure structural sequence of P because it becomes dynamically unstable at high compression. We propose that at ultrahigh pressure above $280phantom{rule{0.3em}{0ex}}mathrm{GPa}$, the bcc structure transforms first to the $IM7$ structure and then to the hexagonal close-packed structure." @default.
• W1966734312 created "2016-06-24" @default.
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• W1966734312 date "2007-09-12" @default.
• W1966734312 modified "2023-10-03" @default.
• W1966734312 title "High-pressure behavior of phosphorus from first principles calculations" @default.
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• W1966734312 doi "https://doi.org/10.1103/physrevb.76.092103" @default.
• W1966734312 hasPublicationYear "2007" @default.
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